(1R,9S)-5-amino-12-methyl-3-[2-(thiophen-2-yl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 366797
• 分子式: C20H18N6S
• 平均质量: 374.46212
• 单一同位素质量: 374.13136561
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cnc(nc1)c1sccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1cccs1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H18N6S/c1-26-12-4-5-15(26)18-14(7-12)25-19(22)13(8-21)17(18)11-9-23-20(24-10-11)16-3-2-6-27-16/h2-3,6,9-10,12,15H,4-5,7H2,1H3,(H2,22,25)/t12-,15+/m0/s1
• InChIKey: PZSLPCLWZVBFCB-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-[2-(thiophen-2-yl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-12-methyl-3-[2-(thiophen-2-yl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-[2-(2-thienyl)pyrimidin-5-yl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.4047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18710685
• LogD (pH = 7.4): 1.9662358
• Log P: 2.6961093
• 摩尔折射率: 116.894 cm^3
• 极化性: 41.559822 Å^3
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.58
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 2